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Electrostatic potential

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From version 2.1.0, ABACUS has the function of outputing electrostatic potential, which consists of Hartree potential and the local pseudopotential. To use this function, set ‘out_potential’ to ‘2’ in the INPUT file. Here is an example for the Si-111 surface, and the INPUT file is:

INPUT_PARAMETERS
#Parameters (1.General)
calculation scf
ntype 1
nbands 100
gamma_only 0

#Parameters (2.Iteration)
ecutwfc 50
dr2 1e-8
niter 200

#Parameters (3.Basis)
basis_type lcao
ks_solver genelpa

#Parameters (4.Smearing)
smearing gaussian
sigma 0.01

#Parameters (5.Mixing)
mixing_type pulay
mixing_beta 0.4
out_potential 2

The STRU file is:

ATOMIC_SPECIES
Si 1.000 Si_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
Si_gga_8au_60Ry_2s2p1d.orb

LATTICE_CONSTANT
1.8897162

LATTICE_VECTORS
7.6800298691 0.0000000000 0.0000000000
-3.8400149345 6.6511009684 0.0000000000
0.0000000000 0.0000000000 65.6767997742

ATOMIC_POSITIONS
Cartesian
Si
0.0
40
3.840018749 2.217031479 2.351520061 0 0 0
3.840014935 0.000000000 3.135360003 0 0 0
3.840018749 2.217031479 5.486879826 0 0 0
3.840014935 0.000000000 6.270720005 0 0 0
3.840018749 2.217031479 8.622240067 0 0 0
3.840014935 0.000000000 9.406080246 0 0 0
3.840018749 2.217031479 11.757599831 0 0 0
3.840014935 0.000000000 12.541440010 0 0 0
3.840018749 2.217031479 14.892959595 0 0 0
3.840014935 0.000000000 0.000000000 0 0 0
1.920011044 5.542582035 2.351520061 0 0 0
1.920007467 3.325550556 3.135360003 0 0 0
1.920011044 5.542582035 5.486879826 0 0 0
1.920007467 3.325550556 6.270720005 0 0 0
1.920011044 5.542582035 8.622240067 0 0 0
1.920007467 3.325550556 9.406080246 0 0 0
1.920011044 5.542582035 11.757599831 0 0 0
1.920007467 3.325550556 12.541440010 0 0 0
1.920011044 5.542582035 14.892959595 0 0 0
1.920007467 3.325550556 0.000000000 0 0 0
0.000003815 2.217031479 2.351520061 0 0 0
0.000000000 0.000000000 3.135360003 0 0 0
0.000003815 2.217031479 5.486879826 0 0 0
0.000000000 0.000000000 6.270720005 0 0 0
0.000003815 2.217031479 8.622240067 0 0 0
0.000000000 0.000000000 9.406080246 0 0 0
0.000003815 2.217031479 11.757599831 0 0 0
0.000000000 0.000000000 12.541440010 0 0 0
0.000003815 2.217031479 14.892959595 0 0 0
0.000000000 0.000000000 0.000000000 0 0 0
-1.920003772 5.542582035 2.351520061 0 0 0
-1.920007467 3.325550556 3.135360003 0 0 0
-1.920003772 5.542582035 5.486879826 0 0 0
-1.920007467 3.325550556 6.270720005 0 0 0
-1.920003772 5.542582035 8.622240067 0 0 0
-1.920007467 3.325550556 9.406080246 0 0 0
-1.920003772 5.542582035 11.757599831 0 0 0
-1.920007467 3.325550556 12.541440010 0 0 0
-1.920003772 5.542582035 14.892959595 0 0 0
-1.920007467 3.325550556 0.000000000 0 0 0

the KPT file is:

K_POINTS
0
Gamma
4 4 2 0 0 0

Run the program, and you will see the following two files in the output directory,

  • ElecStaticPot: contains electrostatic potential (unit: Rydberg) in realspace. This file can be visually viewed by the software of VESTA.
  • ElecStaticPot_AVE: contains electrostatic potential (unit: Rydberg) along the z-axis (here z-axis is the default direction of vacuum layer) in realspace.

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